1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H25N3O4 — CID 119136932

IUPAC1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)C1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C20H25N3O4/c24-18-10-14(11-22(18)12-15-6-3-4-8-21-15)19(25)23-16-7-2-1-5-13(16)9-17(23)20(26)27/h3-4,6,8,13-14,16-17H,1-2,5,7,9-12H2,(H,26,27)
InChIKeyQJASCZDRVWUQKQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.67
Rot. Bonds4

About 1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119136932) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119136932
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)C1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C20H25N3O4/c24-18-10-14(11-22(18)12-15-6-3-4-8-21-15)19(25)23-16-7-2-1-5-13(16)9-17(23)20(26)27/h3-4,6,8,13-14,16-17H,1-2,5,7,9-12H2,(H,26,27)
InChIKeyQJASCZDRVWUQKQ-UHFFFAOYSA-N
XLogP1.67
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119136932) is 1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)C1CC(=O)N(Cc2ccccn2)C1.
What is the InChIKey of 1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is QJASCZDRVWUQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-18-10-14(11-22(18)12-15-6-3-4-8-21-15)19(25)23-16-7-2-1-5-13(16)9-17(23)20(26)27/h3-4,6,8,13-14,16-17H,1-2,5,7,9-12H2,(H,26,27).
What are the key properties of 1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119136932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).